General Information of the Compound
| Compound ID |
CP0850210
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-(3-{[7-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)-phenyl]ethyl}amino)heptyl]oxy}propyl)benzenesulfonamide sulfamate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H41N3O9S2
|
||||||||||||||||||
| Molecular Weight |
591.749
|
||||||||||||||||||
| Canonical SMILES |
NS(=O)(=O)O.NS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H38N2O6S.H3NO3S/c26-34(31,32)23-10-6-8-20(16-23)9-7-15-33-14-5-3-1-2-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28;1-5(2,3)4/h6,8,10-12,16-17,25,27-30H,1-5,7,9,13-15,18-19H2,(H2,26,31,32);(H3,1,2,3,4)/t25-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SZXXTKLMODFRAG-UQIIZPHYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor